1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 349376
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCC(F)(F)F)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C18H21F3N4O2/c1-11-14-6-5-13(27-2)8-15(14)24-17(23-11)25-7-3-4-12(9-25)16(26)22-10-18(19,20)21/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,22,26)
• InChIKey: NERVBYBSAVRBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(7-methoxy-4-methylquinazolin-2-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-(7-methoxy-4-methyl-2-quinazolinyl)-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.686208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6056237
• LogD (pH = 7.4): 2.7816136
• Log P: 2.7864392
• 摩尔折射率: 94.6267 cm^3
• 极化性: 35.920033 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.32
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3